A5053538572- Functional Equations Stability Results
- Computational Drug Discovery Methods
- Fixed Point Theorems Analysis
- Advanced Banach Space Theory
- Optimization and Variational Analysis
- Advanced Topology and Set Theory
- Multi-Criteria Decision Making
- Mathematics and Applications
- Protein Structure and Dynamics
- Approximation Theory and Sequence Spaces
- X-ray Diffraction in Crystallography
- Monoclonal and Polyclonal Antibodies Research
- Fuzzy and Soft Set Theory
- Crystallization and Solubility Studies
- Archaeological and Historical Studies
- Advanced Algebra and Logic
- Odor and Emission Control Technologies
- Analytical Chemistry and Chromatography
- Industrial Gas Emission Control
- advanced mathematical theories
- Advanced Clustering Algorithms Research
- Game Theory and Voting Systems
- Catalytic Alkyne Reactions
- Fractal and DNA sequence analysis
- Mathematical and Theoretical Analysis
Universitat Politècnica de Catalunya
2005-2024
FC Barcelona
2020
Institute for Cross-Disciplinary Physics and Complex Systems
2009
Universitat de Barcelona
2009
Université de Caen Normandie
1993
The goal of the present study was to ascertain differential performance a long molecular dynamics trajectory versus several shorter ones starting from different points in phase space and covering same sampling time. For this purpose, we selected 16-mer peptide Bak16BH3 as model for carried out samplings explicit solvent. These included an 8 μs (sampling S1); two 4 trajectories S2); four 2 S3); eight 1 S4); 16 0.5 S5), 80 0.1 S6). Moreover, further extended have reference values diverse...
The present study evaluates the technical and economical feasibility of H2S elimination from an energy-rich gas using a full-scale biotrickling filter installed in municipal waste water treatment plant. analyzes continuous operation 4.5 months period, treating 80 m3 h-1 biogas with average concentration 3000 ppmv. bioreactor was operated at contact time 180 seconds maximum capacities 170 g m-3 were obtained without any occurrence neither biological nor mass transfer limitation. Elemental...
A kinetic model for the elemental sulfur and sulfate production from autotrophic sulfide oxidation has been proposed. It is based on two equations able to describe simultaneous microbial consumption of oxygen (OUR SUR) as a function particular sulfide-oxidizing microorganism or its physiological state, these can be characterized by assessment their constants. The respirometric technique allowed estimate dynamic experimental OUR SUR profiles, which were used calibrate model. ratio OUR/SUR was...
The development of specific antiviral therapies targeting SARS-CoV-2 remains fundamental because the continued high incidence COVID-19 and limited accessibility to antivirals in some countries. In this context, dark chemical matter (DCM), a set drug-like compounds with outstanding selectivity profiles that have never shown bioactivity despite being extensively assayed, appears be an excellent starting point for drug development. Accordingly, study, we performed high-throughput screening...
New molecular descriptors, RED (Rényi entropy descriptors), based on the generalized entropies introduced by Rényi are presented. Topological descriptors features have proven to be useful for describing profiles. is used as a variability measure contract feature-pair distribution composing descriptor vector. The performance of was tested analysis different sets distances, virtual screening, and pharmacological profiling. A free parameter has been optimized all considered applications.
Introducing many copies of a ligand to search binding sites: A new approach speed up the fragment based drug discovery (FBDD) process.
B-Raf mutations are identified in 40-50% of patients with melanoma and among them, the substitution valine for glutamic acid at position 600 (V600EB-Raf) is most frequent. Treatment these inhibitors has been associated a clear clinical benefit. Unfortunately, multiple resistance mechanisms have new potent selective currently needed. In this work, five different type II inhibitors, which bind V600EB-Raf its DFG-out conformation, studied using molecular dynamics, free energy calculations...
Grids allow large scale resource-sharing across different administrative domains. Those diverse resources are likely to join or quit the grid at any moment possibly break down. Grid monitoring tools have adapt supporting access information these heterogeneous and not reliable environments. There is a wide rage of types be monitored, with nature, characteristics so on. For instance users want monitor from which state jobs that submit till how many processors has given centre. These issues...
Aim: Rescoring of docking-binding poses can significantly improve molecular docking results. Our aim was to evaluate postprocessing protocols in order determine the most suitable methodology for study binding congeneric compounds protein kinases. Materials & methods: Diverse ligand-receptor generated after were submitted different relaxation protocols. The Molecular Mechanics Poisson–Boltzmann (Generalized Born) Surface Area approach applied evaluation affinity complexes obtained....